MMsINC Database Search


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MMsINC code: MMs03070870

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

OC(=O)C1N(CCCC1)Cc1cc2c(cc1)cccc2

InChI:

InChI=1/C17H19NO2/c19-17(20)16-7-3-4-10-18(16)12-13-8-9-14-5-1-2-6-15(14)11-13/h1-2,5-6,8-9,11,16H,3-4,7,10,12H2,(H,19,20)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3443 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.8842	SlogP: 3.5453	Reactive groups: 0

Topological Properties
Globularity: 0.0867033	Sterimol/B1: 2.82127	Sterimol/B2: 4.02751	Sterimol/B3: 4.49869
Sterimol/B4: 4.96894	Sterimol/L: 14.3358

Surface and Volume Properties
Accessible surface: 490.768	Positive charged surface: 316.852	Negative charged surface: 165.639	Volume: 272.125
Hydrophobic surface: 407.71	Hydrophilic surface: 83.058

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.